ethyl 2-(2-{3-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)acetate

• ChemBase ID: 300000
• Molecular Formular: C20H20N2O4S2
• Molecular Mass: 416.5138
• Monoisotopic Mass: 416.08644913
• SMILES: c1(cc(ccc1)c1scc(n1)CC(=O)OCC)c1scc(n1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)c1cccc(c1)c1scc(n1)CC(=O)OCC
• InChI: InChI=1S/C20H20N2O4S2/c1-3-25-17(23)9-15-11-27-19(21-15)13-6-5-7-14(8-13)20-22-16(12-28-20)10-18(24)26-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: DGKBZEXXKVDJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-{3-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-{3-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]phenyl}-1,3-thiazol-4-yl)acetate
• Synonyms: 1,3-Bis(4-ethoxycarbonylmethyl-2-thiazolyl)benzene

Database IDs

• MDL Number: MFCD22682951
• PubChem SID: 180685531
• PubChem CID: 73996316

CALCULATED PROPERTIES

• Acid pKa: 19.196596
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6260395
• LogD (pH = 7.4): 4.626303
• Log P: 4.392973
• Molar Refractivity: 127.5846 cm^3
• Polarizability: 42.71599 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%